PubChemLite - Diflucortolone (C22H28F2O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@H]1C(=O)CO)C)O)F)C)F

InChI

InChI=1S/C22H28F2O4/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-21(15,3)22(14,24)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,18+,19-,20+,21+,22+/m1/s1

InChIKey

OGPWIDANBSLJPC-RFPWEZLHSA-N

Compound name

(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	395.20284	192.0
[M+Na]+	417.18478	200.5
[M-H]-	393.18828	192.3
[M+NH4]+	412.22938	213.2
[M+K]+	433.15872	194.0
[M+H-H2O]+	377.19282	185.9
[M+HCOO]-	439.19376	197.8
[M+CH3COO]-	453.20941	221.2
[M+Na-2H]-	415.17023	190.3
[M]+	394.19501	186.8
[M]-	394.19611	186.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.20284

192.0

[M+Na]+

417.18478

200.5

[M-H]-

393.18828

192.3

[M+NH4]+

412.22938

213.2

[M+K]+

433.15872

194.0

[M+H-H2O]+

377.19282

185.9

[M+HCOO]-

439.19376

197.8

[M+CH3COO]-

453.20941

221.2

[M+Na-2H]-

415.17023

190.3

[M]+

394.19501

186.8

[M]-

394.19611

186.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Diflucortolone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe